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Extend built-in DFT-D3 parameters to late actinides (#5228)
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
This commit is contained in:
Dynamics of Condensed Matter
GitHub
parent
14c5ee2a57
commit
b11aa6139c
7 changed files with 27203 additions and 14497 deletions
41101
data/dftd3.dat
41101
data/dftd3.dat
File diff suppressed because it is too large
Load diff
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@ -86,7 +86,8 @@ MODULE bibliography
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Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
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Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
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Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
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Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, &
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Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Wittmann2024, Freeman1977, &
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Gruneis2009, &
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Stein2022, Stein2024, Pracht2019, &
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Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
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Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
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@ -1862,6 +1863,13 @@ CONTAINS
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source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
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year=2020, doi="10.1039/d0cp00502a")
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CALL add_reference(key=Wittmann2024, &
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authors=s2a("L. Wittmann", "I. Gordiy", "M. Friede", &
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"B. Helmich-Paris", "S. Grimme", "A. Hansen", "M. Bursch"), &
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title="Extension of the D3 and D4 London dispersion corrections to the full actinides series", &
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source="Phys. Chem. Chem. Phys.", volume="26", pages="21379-21394", &
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year=2024, doi="10.1039/d4cp01514b")
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CALL add_reference(key=Freeman1977, &
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authors=s2a("D. L. Freeman"), &
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title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
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@ -71,7 +71,7 @@ CONTAINS
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REAL(KIND=dp), DIMENSION(:) :: rcov, r2r4
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INTEGER :: i, j, k
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REAL(KIND=dp), DIMENSION(4465) :: r0ab(4465)
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REAL(KIND=dp), DIMENSION(5356) :: r0ab
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r0ab(1:70) = [ &
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2.1823, 1.8547, 1.7347, 2.9086, 2.5732, 3.4956, 2.3550 &
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@ -714,130 +714,284 @@ CONTAINS
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, 3.9883, 3.8500, 3.8359, 3.8249, 3.9269, 3.9133, 3.9025 &
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, 3.8948, 3.8422, 3.8509, 3.7990, 3.7570, 3.7219, 3.6762 &
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, 3.4260, 3.3866, 3.3425, 3.5294, 3.7022, 3.7497, 3.7542 &
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, 3.7494, 3.7370, 3.7216, 3.4155, 3.0522, 4.2541, 3.8218 &
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, 4.0438, 3.5875, 3.3286, 3.1682, 3.0566, 2.9746, 4.3627 &
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, 4.0249, 4.6947, 4.1718, 3.8639, 3.6735, 3.5435, 3.4479 &
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, 4.6806, 4.3485, 4.2668, 4.1690, 4.1061, 4.1245, 4.0206 &
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, 3.9765, 3.9458, 3.9217, 3.9075, 3.8813, 3.9947, 4.1989 &
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, 3.9507, 3.7960, 3.6925, 3.6150, 4.8535, 4.5642, 4.4134 &
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, 3.7494, 3.7370, 3.7216, 3.3286, 3.5286, 4.5857, 4.2143 &
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, 3.9714, 3.9428, 3.8857, 3.7714, 3.7857, 3.8286, 4.8714 &
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, 4.6571, 4.4857, 4.3571, 4.4429, 4.3286, 4.2857, 4.2428 &
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, 5.3857, 5.0714, 4.7714, 4.6143, 4.6000, 4.4429, 4.4000 &
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, 4.3571, 4.3000, 4.2857, 4.3143, 4.4286, 4.4714, 4.4286 &
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, 4.5143, 4.4429, 4.5000, 4.5429, 5.5714, 5.2572, 4.9714 &
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]
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r0ab(3781:3850) = [ &
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4.3688, 4.3396, 4.2879, 4.2166, 4.1888, 4.1768, 4.1660 &
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, 4.1608, 4.0745, 4.2289, 4.4863, 4.2513, 4.0897, 3.9876 &
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, 3.9061, 5.0690, 5.0446, 4.6186, 4.6078, 4.5780, 4.5538 &
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, 4.5319, 4.5101, 4.4945, 4.1912, 4.2315, 4.5534, 4.4373 &
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, 4.4224, 4.4120, 4.4040, 4.2634, 4.7770, 4.6890, 4.6107 &
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, 4.5331, 4.4496, 4.4082, 4.3095, 4.2023, 4.0501, 4.2595 &
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, 4.5497, 4.3056, 4.1506, 4.0574, 3.9725, 5.0796, 3.0548 &
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, 3.3206, 3.8132, 3.9720, 3.7675, 3.7351, 3.5167, 3.5274 &
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, 3.3085, 3.1653, 3.9500, 4.1730, 4.0613, 4.1493, 3.8823 &
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, 4.0537, 3.8200, 3.6582, 4.3422, 4.5111, 4.3795, 4.3362 &
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4.8572, 4.7571, 4.6428, 4.5143, 4.4857, 4.4857, 4.4143 &
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, 4.5143, 4.6286, 4.7000, 4.6714, 4.6714, 4.6286, 4.7571 &
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, 4.7429, 5.8571, 5.3857, 5.1857, 4.9714, 5.1286, 5.1143 &
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, 5.1000, 5.0857, 5.0286, 5.0428, 5.0286, 5.0143, 5.0000 &
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, 5.0000, 4.9857, 5.0571, 4.9571, 4.8286, 4.7429, 4.6286 &
|
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, 4.5572, 4.5286, 4.4572, 4.4714, 4.4857, 4.7571, 4.7286 &
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, 4.7286, 4.8143, 4.7429, 4.8429, 4.9000, 5.7428, 3.0429 &
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, 3.2429, 4.3000, 3.9286, 3.6857, 3.6571, 3.6000, 3.4857 &
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, 3.5000, 3.5428, 4.5857, 4.3714, 4.2000, 4.0714, 4.1572 &
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, 4.0429, 4.0000, 3.9571, 5.1000, 4.7857, 4.4857, 4.3286 &
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]
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r0ab(3851:3920) = [ &
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4.2751, 3.7103, 4.1973, 4.1385, 4.1129, 4.0800, 4.0647 &
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, 4.0308, 4.0096, 4.1619, 3.9360, 4.1766, 3.9705, 3.8262 &
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, 4.5348, 4.7025, 4.5268, 4.5076, 3.9562, 3.9065, 3.8119 &
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, 3.7605, 3.7447, 3.7119, 3.6916, 4.1950, 4.2110, 4.3843 &
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, 4.1631, 4.4427, 4.2463, 4.1054, 4.7693, 5.0649, 4.7365 &
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, 4.7761, 4.7498, 4.7272, 4.7076, 4.6877, 4.6730, 4.4274 &
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, 4.5473, 4.5169, 4.5975, 4.5793, 4.5667, 4.5559, 4.3804 &
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, 4.6920, 4.6731, 4.6142, 4.5600, 4.4801, 4.0149, 3.8856 &
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, 3.7407, 4.1545, 4.2253, 4.4229, 4.1923, 4.5022, 4.3059 &
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, 4.1591, 4.7883, 4.9294, 3.3850, 3.4208, 3.7004, 3.8800 &
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4.3143, 4.1572, 4.1143, 4.0714, 4.0143, 4.0000, 4.0286 &
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, 4.1429, 4.1857, 4.1429, 4.2285, 4.1572, 4.2143, 4.2571 &
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, 5.2857, 4.9714, 4.6857, 4.5714, 4.4714, 4.3571, 4.2285 &
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, 4.2000, 4.2000, 4.1286, 4.2285, 4.3429, 4.4143, 4.3857 &
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, 4.3857, 4.3429, 4.4714, 4.4572, 5.5714, 5.1000, 4.9000 &
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, 4.6857, 4.8429, 4.8286, 4.8143, 4.8000, 4.7429, 4.7571 &
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, 4.7429, 4.7286, 4.7143, 4.7143, 4.7000, 4.7714, 4.6714 &
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, 4.5429, 4.4572, 4.3429, 4.2714, 4.2428, 4.1715, 4.1857 &
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, 4.2000, 4.4714, 4.4429, 4.4429, 4.5286, 4.4572, 4.5572 &
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, 4.6143, 5.4571, 5.1714, 2.8428, 3.0429, 4.1000, 3.7286 &
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]
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r0ab(3921:3990) = [ &
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3.9886, 3.9040, 3.6719, 3.6547, 3.4625, 3.3370, 3.8394 &
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, 4.0335, 4.2373, 4.3023, 4.0306, 4.1408, 3.9297, 3.7857 &
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, 4.1907, 4.3230, 4.2664, 4.2173, 4.1482, 3.6823, 4.0711 &
|
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, 4.0180, 4.0017, 3.9747, 3.9634, 3.9383, 4.1993, 4.3205 &
|
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, 4.0821, 4.2547, 4.0659, 3.9359, 4.3952, 4.5176, 4.3888 &
|
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, 4.3607, 3.9583, 3.9280, 3.8390, 3.7971, 3.7955, 3.7674 &
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, 3.7521, 4.1062, 4.3633, 4.2991, 4.2767, 4.4857, 4.3039 &
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, 4.1762, 4.6197, 4.8654, 4.6633, 4.5878, 4.5640, 4.5422 &
|
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, 4.5231, 4.5042, 4.4901, 4.3282, 4.3978, 4.3483, 4.4202 &
|
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, 4.4039, 4.3926, 4.3807, 4.2649, 4.6135, 4.5605, 4.5232 &
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3.4857, 3.4572, 3.4000, 3.2857, 3.3000, 3.3429, 4.3857 &
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, 4.1715, 4.0000, 3.8714, 3.9571, 3.8428, 3.8000, 3.7572 &
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||||
, 4.9000, 4.5857, 4.2857, 4.1286, 4.1143, 3.9571, 3.9143 &
|
||||
, 3.8714, 3.8143, 3.8000, 3.8286, 3.9428, 3.9857, 3.9428 &
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||||
, 4.0286, 3.9571, 4.0143, 4.0571, 5.0857, 4.7714, 4.4857 &
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||||
, 4.3714, 4.2714, 4.1572, 4.0286, 4.0000, 4.0000, 3.9286 &
|
||||
, 4.0286, 4.1429, 4.2143, 4.1857, 4.1857, 4.1429, 4.2714 &
|
||||
, 4.2571, 5.3714, 4.9000, 4.7000, 4.4857, 4.6428, 4.6286 &
|
||||
, 4.6143, 4.6000, 4.5429, 4.5572, 4.5429, 4.5286, 4.5143 &
|
||||
, 4.5143, 4.5000, 4.5714, 4.4714, 4.3429, 4.2571, 4.1429 &
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]
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r0ab(3991:4060) = [ &
|
||||
4.4676, 4.3948, 4.0989, 3.9864, 3.8596, 4.0942, 4.2720 &
|
||||
, 4.3270, 4.3022, 4.5410, 4.3576, 4.2235, 4.6545, 4.7447 &
|
||||
, 4.7043, 3.0942, 3.2075, 3.5152, 3.6659, 3.8289, 3.7459 &
|
||||
, 3.5156, 3.5197, 3.3290, 3.2069, 3.6702, 3.8448, 4.0340 &
|
||||
, 3.9509, 3.8585, 3.9894, 3.7787, 3.6365, 4.1425, 4.1618 &
|
||||
, 4.0940, 4.0466, 3.9941, 3.5426, 3.8952, 3.8327, 3.8126 &
|
||||
, 3.7796, 3.7635, 3.7356, 4.0047, 3.9655, 3.9116, 4.1010 &
|
||||
, 3.9102, 3.7800, 4.2964, 4.3330, 4.2622, 4.2254, 3.8195 &
|
||||
, 3.7560, 3.6513, 3.5941, 3.5810, 3.5420, 3.5178, 3.8861 &
|
||||
, 4.1459, 4.1147, 4.0772, 4.3120, 4.1207, 3.9900, 4.4733 &
|
||||
4.0714, 4.0429, 3.9714, 3.9857, 4.0000, 4.2714, 4.2428 &
|
||||
, 4.2428, 4.3286, 4.2571, 4.3571, 4.4143, 5.2572, 4.9714 &
|
||||
, 4.7714, 2.7143, 2.9143, 3.9714, 3.6000, 3.3572, 3.3286 &
|
||||
, 3.2714, 3.1571, 3.1714, 3.2143, 4.2571, 4.0429, 3.8714 &
|
||||
, 3.7429, 3.8286, 3.7143, 3.6714, 3.6286, 4.7714, 4.4572 &
|
||||
, 4.1572, 4.0000, 3.9857, 3.8286, 3.7857, 3.7429, 3.6857 &
|
||||
, 3.6714, 3.7000, 3.8143, 3.8571, 3.8143, 3.9000, 3.8286 &
|
||||
, 3.8857, 3.9286, 4.9571, 4.6428, 4.3571, 4.2428, 4.1429 &
|
||||
, 4.0286, 3.9000, 3.8714, 3.8714, 3.8000, 3.9000, 4.0143 &
|
||||
, 4.0857, 4.0571, 4.0571, 4.0143, 4.1429, 4.1286, 5.2429 &
|
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]
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r0ab(4061:4130) = [ &
|
||||
4.6157, 4.4580, 4.4194, 4.3954, 4.3739, 4.3531, 4.3343 &
|
||||
, 4.3196, 4.2140, 4.2339, 4.1738, 4.2458, 4.2278, 4.2158 &
|
||||
, 4.2039, 4.1658, 4.3595, 4.2857, 4.2444, 4.1855, 4.1122 &
|
||||
, 3.7839, 3.6879, 3.5816, 3.8633, 4.1585, 4.1402, 4.1036 &
|
||||
, 4.3694, 4.1735, 4.0368, 4.5095, 4.5538, 4.5240, 4.4252 &
|
||||
, 3.0187, 3.1918, 3.5127, 3.6875, 3.7404, 3.6943, 3.4702 &
|
||||
, 3.4888, 3.2914, 3.1643, 3.6669, 3.8724, 3.9940, 4.0816 &
|
||||
, 3.8054, 3.9661, 3.7492, 3.6024, 4.0428, 4.1951, 4.1466 &
|
||||
, 4.0515, 4.0075, 3.5020, 3.9158, 3.8546, 3.8342, 3.8008 &
|
||||
, 3.7845, 3.7549, 3.9602, 3.8872, 3.8564, 4.0793, 3.8835 &
|
||||
4.7714, 4.5714, 4.3571, 4.5143, 4.5000, 4.4857, 4.4714 &
|
||||
, 4.4143, 4.4286, 4.4143, 4.4000, 4.3857, 4.3857, 4.3714 &
|
||||
, 4.4429, 4.3429, 4.2143, 4.1286, 4.0143, 3.9428, 3.9143 &
|
||||
, 3.8428, 3.8571, 3.8714, 4.1429, 4.1143, 4.1143, 4.2000 &
|
||||
, 4.1286, 4.2285, 4.2857, 5.1286, 4.8429, 4.6428, 4.5143 &
|
||||
, 2.6286, 2.8286, 3.8857, 3.5143, 3.2714, 3.2429, 3.1857 &
|
||||
, 3.0715, 3.0857, 3.1285, 4.1715, 3.9571, 3.7857, 3.6571 &
|
||||
, 3.7429, 3.6286, 3.5857, 3.5428, 4.6857, 4.3714, 4.0714 &
|
||||
, 3.9143, 3.9000, 3.7429, 3.7000, 3.6571, 3.6000, 3.5857 &
|
||||
, 3.6143, 3.7286, 3.7714, 3.7286, 3.8143, 3.7429, 3.8000 &
|
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]
|
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r0ab(4131:4200) = [ &
|
||||
3.7495, 4.2213, 4.3704, 4.3300, 4.2121, 3.7643, 3.7130 &
|
||||
, 3.6144, 3.5599, 3.5474, 3.5093, 3.4853, 3.9075, 4.1115 &
|
||||
, 4.0473, 4.0318, 4.2999, 4.1050, 3.9710, 4.4320, 4.6706 &
|
||||
, 4.5273, 4.4581, 4.4332, 4.4064, 4.3873, 4.3684, 4.3537 &
|
||||
, 4.2728, 4.2549, 4.2032, 4.2794, 4.2613, 4.2491, 4.2375 &
|
||||
, 4.2322, 4.3665, 4.3061, 4.2714, 4.2155, 4.1416, 3.7660 &
|
||||
, 3.6628, 3.5476, 3.8790, 4.1233, 4.0738, 4.0575, 4.3575 &
|
||||
, 4.1586, 4.0183, 4.4593, 4.5927, 4.4865, 4.3813, 4.4594 &
|
||||
, 2.9875, 3.1674, 3.4971, 3.6715, 3.7114, 3.6692, 3.4446 &
|
||||
, 3.4676, 3.2685, 3.1405, 3.6546, 3.8579, 3.9637, 4.0581 &
|
||||
3.8428, 4.8714, 4.5572, 4.2714, 4.1572, 4.0571, 3.9428 &
|
||||
, 3.8143, 3.7857, 3.7857, 3.7143, 3.8143, 3.9286, 4.0000 &
|
||||
, 3.9714, 3.9714, 3.9286, 4.0571, 4.0429, 5.1571, 4.6857 &
|
||||
, 4.4857, 4.2714, 4.4286, 4.4143, 4.4000, 4.3857, 4.3286 &
|
||||
, 4.3429, 4.3286, 4.3143, 4.3000, 4.3000, 4.2857, 4.3571 &
|
||||
, 4.2571, 4.1286, 4.0429, 3.9286, 3.8571, 3.8286, 3.7572 &
|
||||
, 3.7714, 3.7857, 4.0571, 4.0286, 4.0286, 4.1143, 4.0429 &
|
||||
, 4.1429, 4.2000, 5.0428, 4.7571, 4.5572, 4.4286, 4.3429 &
|
||||
, 2.6429, 2.8428, 3.9000, 3.5286, 3.2857, 3.2571, 3.2000 &
|
||||
, 3.0857, 3.1000, 3.1428, 4.1857, 3.9714, 3.8000, 3.6714 &
|
||||
]
|
||||
r0ab(4201:4270) = [ &
|
||||
3.7796, 3.9463, 3.7275, 3.5792, 4.0295, 4.1824, 4.1247 &
|
||||
, 4.0357, 3.9926, 3.4827, 3.9007, 3.8392, 3.8191, 3.7851 &
|
||||
, 3.7687, 3.7387, 3.9290, 3.8606, 3.8306, 4.0601, 3.8625 &
|
||||
, 3.7269, 4.2062, 4.3566, 4.3022, 4.1929, 3.7401, 3.6888 &
|
||||
, 3.5900, 3.5350, 3.5226, 3.4838, 3.4594, 3.8888, 4.0813 &
|
||||
, 4.0209, 4.0059, 4.2810, 4.0843, 3.9486, 4.4162, 4.6542 &
|
||||
, 4.5005, 4.4444, 4.4196, 4.3933, 4.3741, 4.3552, 4.3406 &
|
||||
, 4.2484, 4.2413, 4.1907, 4.2656, 4.2474, 4.2352, 4.2236 &
|
||||
, 4.2068, 4.3410, 4.2817, 4.2479, 4.1921, 4.1182, 3.7346 &
|
||||
, 3.6314, 3.5168, 3.8582, 4.0927, 4.0469, 4.0313, 4.3391 &
|
||||
3.7572, 3.6429, 3.6000, 3.5571, 4.7000, 4.3857, 4.0857 &
|
||||
, 3.9286, 3.9143, 3.7572, 3.7143, 3.6714, 3.6143, 3.6000 &
|
||||
, 3.6286, 3.7429, 3.7857, 3.7429, 3.8286, 3.7572, 3.8143 &
|
||||
, 3.8571, 4.8857, 4.5714, 4.2857, 4.1715, 4.0714, 3.9571 &
|
||||
, 3.8286, 3.8000, 3.8000, 3.7286, 3.8286, 3.9428, 4.0143 &
|
||||
, 3.9857, 3.9857, 3.9428, 4.0714, 4.0571, 5.1714, 4.7000 &
|
||||
, 4.5000, 4.2857, 4.4429, 4.4286, 4.4143, 4.4000, 4.3429 &
|
||||
, 4.3571, 4.3429, 4.3286, 4.3143, 4.3143, 4.3000, 4.3714 &
|
||||
, 4.2714, 4.1429, 4.0571, 3.9428, 3.8714, 3.8428, 3.7714 &
|
||||
, 3.7857, 3.8000, 4.0714, 4.0429, 4.0429, 4.1286, 4.0571 &
|
||||
]
|
||||
r0ab(4271:4340) = [ &
|
||||
4.1381, 3.9962, 4.4429, 4.5787, 4.4731, 4.3588, 4.4270 &
|
||||
, 4.3957, 2.9659, 3.1442, 3.4795, 3.6503, 3.6814, 3.6476 &
|
||||
, 3.4222, 3.4491, 3.2494, 3.1209, 3.6324, 3.8375, 3.9397 &
|
||||
, 3.8311, 3.7581, 3.9274, 3.7085, 3.5598, 4.0080, 4.1641 &
|
||||
, 4.1057, 4.0158, 3.9726, 3.4667, 3.8802, 3.8188, 3.7989 &
|
||||
, 3.7644, 3.7474, 3.7173, 3.9049, 3.8424, 3.8095, 4.0412 &
|
||||
, 3.8436, 3.7077, 4.1837, 4.3366, 4.2816, 4.1686, 3.7293 &
|
||||
, 3.6709, 3.5700, 3.5153, 3.5039, 3.4684, 3.4437, 3.8663 &
|
||||
, 4.0575, 4.0020, 3.9842, 4.2612, 4.0643, 3.9285, 4.3928 &
|
||||
, 4.6308, 4.4799, 4.4244, 4.3996, 4.3737, 4.3547, 4.3358 &
|
||||
4.1572, 4.2143, 5.0571, 4.7714, 4.5714, 4.4429, 4.3571 &
|
||||
, 4.3714, 2.6572, 2.8571, 3.9143, 3.5428, 3.3000, 3.2714 &
|
||||
, 3.2143, 3.1000, 3.1143, 3.1571, 4.2000, 3.9857, 3.8143 &
|
||||
, 3.6857, 3.7714, 3.6571, 3.6143, 3.5714, 4.7143, 4.4000 &
|
||||
, 4.1000, 3.9428, 3.9286, 3.7714, 3.7286, 3.6857, 3.6286 &
|
||||
, 3.6143, 3.6429, 3.7572, 3.8000, 3.7572, 3.8428, 3.7714 &
|
||||
, 3.8286, 3.8714, 4.9000, 4.5857, 4.3000, 4.1857, 4.0857 &
|
||||
, 3.9714, 3.8428, 3.8143, 3.8143, 3.7429, 3.8428, 3.9571 &
|
||||
, 4.0286, 4.0000, 4.0000, 3.9571, 4.0857, 4.0714, 5.1857 &
|
||||
, 4.7143, 4.5143, 4.3000, 4.4572, 4.4429, 4.4286, 4.4143 &
|
||||
]
|
||||
r0ab(4341:4410) = [ &
|
||||
4.3212, 4.2275, 4.2216, 4.1676, 4.2465, 4.2283, 4.2161 &
|
||||
, 4.2045, 4.1841, 4.3135, 4.2562, 4.2226, 4.1667, 4.0932 &
|
||||
, 3.7134, 3.6109, 3.4962, 3.8352, 4.0688, 4.0281, 4.0099 &
|
||||
, 4.3199, 4.1188, 3.9768, 4.4192, 4.5577, 4.4516, 4.3365 &
|
||||
, 4.4058, 4.3745, 4.3539, 2.8763, 3.1294, 3.5598, 3.7465 &
|
||||
, 3.5659, 3.5816, 3.3599, 3.4024, 3.1877, 3.0484, 3.7009 &
|
||||
, 3.9451, 3.8465, 3.9873, 3.7079, 3.9083, 3.6756, 3.5150 &
|
||||
, 4.0829, 4.2780, 4.1511, 4.1260, 4.0571, 3.4865, 3.9744 &
|
||||
, 3.9150, 3.8930, 3.8578, 3.8402, 3.8073, 3.7977, 4.0036 &
|
||||
, 3.7604, 4.0288, 3.8210, 3.6757, 4.2646, 4.4558, 4.2862 &
|
||||
4.3571, 4.3714, 4.3571, 4.3429, 4.3286, 4.3286, 4.3143 &
|
||||
, 4.3857, 4.2857, 4.1572, 4.0714, 3.9571, 3.8857, 3.8571 &
|
||||
, 3.7857, 3.8000, 3.8143, 4.0857, 4.0571, 4.0571, 4.1429 &
|
||||
, 4.0714, 4.1715, 4.2285, 5.0714, 4.7857, 4.5857, 4.4572 &
|
||||
, 4.3714, 4.3857, 4.4000, 2.6714, 2.8714, 3.9286, 3.5571 &
|
||||
, 3.3143, 3.2857, 3.2286, 3.1143, 3.1285, 3.1714, 4.2143 &
|
||||
, 4.0000, 3.8286, 3.7000, 3.7857, 3.6714, 3.6286, 3.5857 &
|
||||
, 4.7286, 4.4143, 4.1143, 3.9571, 3.9428, 3.7857, 3.7429 &
|
||||
, 3.7000, 3.6429, 3.6286, 3.6571, 3.7714, 3.8143, 3.7714 &
|
||||
, 3.8571, 3.7857, 3.8428, 3.8857, 4.9143, 4.6000, 4.3143 &
|
||||
]
|
||||
r0ab(4411:4465) = [ &
|
||||
4.2122, 3.7088, 3.6729, 3.5800, 3.5276, 3.5165, 3.4783 &
|
||||
, 3.4539, 3.9553, 3.9818, 4.2040, 3.9604, 4.2718, 4.0689 &
|
||||
, 3.9253, 4.4869, 4.7792, 4.4918, 4.5342, 4.5090, 4.4868 &
|
||||
, 4.4680, 4.4486, 4.4341, 4.2023, 4.3122, 4.2710, 4.3587 &
|
||||
, 4.3407, 4.3281, 4.3174, 4.1499, 4.3940, 4.3895, 4.3260 &
|
||||
, 4.2725, 4.1961, 3.7361, 3.6193, 3.4916, 3.9115, 3.9914 &
|
||||
, 3.9809, 3.9866, 4.3329, 4.1276, 3.9782, 4.5097, 4.6769 &
|
||||
, 4.5158, 4.3291, 4.3609, 4.3462, 4.3265, 4.4341 &
|
||||
r0ab(4411:4480) = [ &
|
||||
4.2000, 4.1000, 3.9857, 3.8571, 3.8286, 3.8286, 3.7572 &
|
||||
, 3.8571, 3.9714, 4.0429, 4.0143, 4.0143, 3.9714, 4.1000 &
|
||||
, 4.0857, 5.2000, 4.7286, 4.5286, 4.3143, 4.4714, 4.4572 &
|
||||
, 4.4429, 4.4286, 4.3714, 4.3857, 4.3714, 4.3571, 4.3429 &
|
||||
, 4.3429, 4.3286, 4.4000, 4.3000, 4.1715, 4.0857, 3.9714 &
|
||||
, 3.9000, 3.8714, 3.8000, 3.8143, 3.8286, 4.1000, 4.0714 &
|
||||
, 4.0714, 4.1572, 4.0857, 4.1857, 4.2428, 5.0857, 4.8000 &
|
||||
, 4.6000, 4.4714, 4.3857, 4.4000, 4.4143, 4.4286, 2.5857 &
|
||||
, 2.7857, 3.8428, 3.4714, 3.2286, 3.2000, 3.1428, 3.0286 &
|
||||
, 3.0429, 3.0857, 4.1286, 3.9143, 3.7429, 3.6143, 3.7000 &
|
||||
]
|
||||
r0ab(4481:4550) = [ &
|
||||
3.5857, 3.5428, 3.5000, 4.6428, 4.3286, 4.0286, 3.8714 &
|
||||
, 3.8571, 3.7000, 3.6571, 3.6143, 3.5571, 3.5428, 3.5714 &
|
||||
, 3.6857, 3.7286, 3.6857, 3.7714, 3.7000, 3.7572, 3.8000 &
|
||||
, 4.8286, 4.5143, 4.2285, 4.1143, 4.0143, 3.9000, 3.7714 &
|
||||
, 3.7429, 3.7429, 3.6714, 3.7714, 3.8857, 3.9571, 3.9286 &
|
||||
, 3.9286, 3.8857, 4.0143, 4.0000, 5.1143, 4.6428, 4.4429 &
|
||||
, 4.2285, 4.3857, 4.3714, 4.3571, 4.3429, 4.2857, 4.3000 &
|
||||
, 4.2857, 4.2714, 4.2571, 4.2571, 4.2428, 4.3143, 4.2143 &
|
||||
, 4.0857, 4.0000, 3.8857, 3.8143, 3.7857, 3.7143, 3.7286 &
|
||||
, 3.7429, 4.0143, 3.9857, 3.9857, 4.0714, 4.0000, 4.1000 &
|
||||
]
|
||||
r0ab(4551:4620) = [ &
|
||||
4.1572, 5.0000, 4.7143, 4.5143, 4.3857, 4.3000, 4.3143 &
|
||||
, 4.3286, 4.3429, 4.2571, 2.5857, 2.7857, 3.8428, 3.4714 &
|
||||
, 3.2286, 3.2000, 3.1428, 3.0286, 3.0429, 3.0857, 4.1286 &
|
||||
, 3.9143, 3.7429, 3.6143, 3.7000, 3.5857, 3.5428, 3.5000 &
|
||||
, 4.6428, 4.3286, 4.0286, 3.8714, 3.8571, 3.7000, 3.6571 &
|
||||
, 3.6143, 3.5571, 3.5428, 3.5714, 3.6857, 3.7286, 3.6857 &
|
||||
, 3.7714, 3.7000, 3.7572, 3.8000, 4.8286, 4.5143, 4.2285 &
|
||||
, 4.1143, 4.0143, 3.9000, 3.7714, 3.7429, 3.7429, 3.6714 &
|
||||
, 3.7714, 3.8857, 3.9571, 3.9286, 3.9286, 3.8857, 4.0143 &
|
||||
, 4.0000, 5.1143, 4.6428, 4.4429, 4.2285, 4.3857, 4.3714 &
|
||||
]
|
||||
r0ab(4621:4690) = [ &
|
||||
4.3571, 4.3429, 4.2857, 4.3000, 4.2857, 4.2714, 4.2571 &
|
||||
, 4.2571, 4.2428, 4.3143, 4.2143, 4.0857, 4.0000, 3.8857 &
|
||||
, 3.8143, 3.7857, 3.7143, 3.7286, 3.7429, 4.0143, 3.9857 &
|
||||
, 3.9857, 4.0714, 4.0000, 4.1000, 4.1572, 5.0000, 4.7143 &
|
||||
, 4.5143, 4.3857, 4.3000, 4.3143, 4.3286, 4.3429, 4.2571 &
|
||||
, 4.2571, 2.6143, 2.8143, 3.8714, 3.5000, 3.2571, 3.2286 &
|
||||
, 3.1714, 3.0572, 3.0715, 3.1143, 4.1572, 3.9428, 3.7714 &
|
||||
, 3.6429, 3.7286, 3.6143, 3.5714, 3.5286, 4.6714, 4.3571 &
|
||||
, 4.0571, 3.9000, 3.8857, 3.7286, 3.6857, 3.6429, 3.5857 &
|
||||
, 3.5714, 3.6000, 3.7143, 3.7572, 3.7143, 3.8000, 3.7286 &
|
||||
]
|
||||
r0ab(4691:4760) = [ &
|
||||
3.7857, 3.8286, 4.8572, 4.5429, 4.2571, 4.1429, 4.0429 &
|
||||
, 3.9286, 3.8000, 3.7714, 3.7714, 3.7000, 3.8000, 3.9143 &
|
||||
, 3.9857, 3.9571, 3.9571, 3.9143, 4.0429, 4.0286, 5.1429 &
|
||||
, 4.6714, 4.4714, 4.2571, 4.4143, 4.4000, 4.3857, 4.3714 &
|
||||
, 4.3143, 4.3286, 4.3143, 4.3000, 4.2857, 4.2857, 4.2714 &
|
||||
, 4.3429, 4.2428, 4.1143, 4.0286, 3.9143, 3.8428, 3.8143 &
|
||||
, 3.7429, 3.7572, 3.7714, 4.0429, 4.0143, 4.0143, 4.1000 &
|
||||
, 4.0286, 4.1286, 4.1857, 5.0286, 4.7429, 4.5429, 4.4143 &
|
||||
, 4.3286, 4.3429, 4.3571, 4.3714, 4.2857, 4.2857, 4.3143 &
|
||||
, 2.6143, 2.8143, 3.8714, 3.5000, 3.2571, 3.2286, 3.1714 &
|
||||
]
|
||||
r0ab(4761:4830) = [ &
|
||||
3.0572, 3.0715, 3.1143, 4.1572, 3.9428, 3.7714, 3.6429 &
|
||||
, 3.7286, 3.6143, 3.5714, 3.5286, 4.6714, 4.3571, 4.0571 &
|
||||
, 3.9000, 3.8857, 3.7286, 3.6857, 3.6429, 3.5857, 3.5714 &
|
||||
, 3.6000, 3.7143, 3.7572, 3.7143, 3.8000, 3.7286, 3.7857 &
|
||||
, 3.8286, 4.8572, 4.5429, 4.2571, 4.1429, 4.0429, 3.9286 &
|
||||
, 3.8000, 3.7714, 3.7714, 3.7000, 3.8000, 3.9143, 3.9857 &
|
||||
, 3.9571, 3.9571, 3.9143, 4.0429, 4.0286, 5.1429, 4.6714 &
|
||||
, 4.4714, 4.2571, 4.4143, 4.4000, 4.3857, 4.3714, 4.3143 &
|
||||
, 4.3286, 4.3143, 4.3000, 4.2857, 4.2857, 4.2714, 4.3429 &
|
||||
, 4.2428, 4.1143, 4.0286, 3.9143, 3.8428, 3.8143, 3.7429 &
|
||||
]
|
||||
r0ab(4831:4900) = [ &
|
||||
3.7572, 3.7714, 4.0429, 4.0143, 4.0143, 4.1000, 4.0286 &
|
||||
, 4.1286, 4.1857, 5.0286, 4.7429, 4.5429, 4.4143, 4.3286 &
|
||||
, 4.3429, 4.3571, 4.3714, 4.2857, 4.2857, 4.3143, 4.3143 &
|
||||
, 2.5714, 2.7714, 3.8286, 3.4572, 3.2143, 3.1857, 3.1285 &
|
||||
, 3.0143, 3.0286, 3.0715, 4.1143, 3.9000, 3.7286, 3.6000 &
|
||||
, 3.6857, 3.5714, 3.5286, 3.4857, 4.6286, 4.3143, 4.0143 &
|
||||
, 3.8571, 3.8428, 3.6857, 3.6429, 3.6000, 3.5428, 3.5286 &
|
||||
, 3.5571, 3.6714, 3.7143, 3.6714, 3.7572, 3.6857, 3.7429 &
|
||||
, 3.7857, 4.8143, 4.5000, 4.2143, 4.1000, 4.0000, 3.8857 &
|
||||
, 3.7572, 3.7286, 3.7286, 3.6571, 3.7572, 3.8714, 3.9428 &
|
||||
]
|
||||
r0ab(4901:4970) = [ &
|
||||
3.9143, 3.9143, 3.8714, 4.0000, 3.9857, 5.1000, 4.6286 &
|
||||
, 4.4286, 4.2143, 4.3714, 4.3571, 4.3429, 4.3286, 4.2714 &
|
||||
, 4.2857, 4.2714, 4.2571, 4.2428, 4.2428, 4.2285, 4.3000 &
|
||||
, 4.2000, 4.0714, 3.9857, 3.8714, 3.8000, 3.7714, 3.7000 &
|
||||
, 3.7143, 3.7286, 4.0000, 3.9714, 3.9714, 4.0571, 3.9857 &
|
||||
, 4.0857, 4.1429, 4.9857, 4.7000, 4.5000, 4.3714, 4.2857 &
|
||||
, 4.3000, 4.3143, 4.3286, 4.2428, 4.2428, 4.2714, 4.2714 &
|
||||
, 4.2285, 2.6000, 2.8000, 3.8571, 3.4857, 3.2429, 3.2143 &
|
||||
, 3.1571, 3.0429, 3.0572, 3.1000, 4.1429, 3.9286, 3.7572 &
|
||||
, 3.6286, 3.7143, 3.6000, 3.5571, 3.5143, 4.6571, 4.3429 &
|
||||
]
|
||||
r0ab(4971:5040) = [ &
|
||||
4.0429, 3.8857, 3.8714, 3.7143, 3.6714, 3.6286, 3.5714 &
|
||||
, 3.5571, 3.5857, 3.7000, 3.7429, 3.7000, 3.7857, 3.7143 &
|
||||
, 3.7714, 3.8143, 4.8429, 4.5286, 4.2428, 4.1286, 4.0286 &
|
||||
, 3.9143, 3.7857, 3.7572, 3.7572, 3.6857, 3.7857, 3.9000 &
|
||||
, 3.9714, 3.9428, 3.9428, 3.9000, 4.0286, 4.0143, 5.1286 &
|
||||
, 4.6571, 4.4572, 4.2428, 4.4000, 4.3857, 4.3714, 4.3571 &
|
||||
, 4.3000, 4.3143, 4.3000, 4.2857, 4.2714, 4.2714, 4.2571 &
|
||||
, 4.3286, 4.2285, 4.1000, 4.0143, 3.9000, 3.8286, 3.8000 &
|
||||
, 3.7286, 3.7429, 3.7572, 4.0286, 4.0000, 4.0000, 4.0857 &
|
||||
, 4.0143, 4.1143, 4.1715, 5.0143, 4.7286, 4.5286, 4.4000 &
|
||||
]
|
||||
r0ab(5041:5110) = [ &
|
||||
4.3143, 4.3286, 4.3429, 4.3571, 4.2714, 4.2714, 4.3000 &
|
||||
, 4.3000, 4.2571, 4.2857, 2.6857, 2.8857, 3.9428, 3.5714 &
|
||||
, 3.3286, 3.3000, 3.2429, 3.1285, 3.1428, 3.1857, 4.2285 &
|
||||
, 4.0143, 3.8428, 3.7143, 3.8000, 3.6857, 3.6429, 3.6000 &
|
||||
, 4.7429, 4.4286, 4.1286, 3.9714, 3.9571, 3.8000, 3.7572 &
|
||||
, 3.7143, 3.6571, 3.6429, 3.6714, 3.7857, 3.8286, 3.7857 &
|
||||
, 3.8714, 3.8000, 3.8571, 3.9000, 4.9285, 4.6143, 4.3286 &
|
||||
, 4.2143, 4.1143, 4.0000, 3.8714, 3.8428, 3.8428, 3.7714 &
|
||||
, 3.8714, 3.9857, 4.0571, 4.0286, 4.0286, 3.9857, 4.1143 &
|
||||
, 4.1000, 5.2143, 4.7429, 4.5429, 4.3286, 4.4857, 4.4714 &
|
||||
]
|
||||
r0ab(5111:5180) = [ &
|
||||
4.4572, 4.4429, 4.3857, 4.4000, 4.3857, 4.3714, 4.3571 &
|
||||
, 4.3571, 4.3429, 4.4143, 4.3143, 4.1857, 4.1000, 3.9857 &
|
||||
, 3.9143, 3.8857, 3.8143, 3.8286, 3.8428, 4.1143, 4.0857 &
|
||||
, 4.0857, 4.1715, 4.1000, 4.2000, 4.2571, 5.1000, 4.8143 &
|
||||
, 4.6143, 4.4857, 4.4000, 4.4143, 4.4286, 4.4429, 4.3571 &
|
||||
, 4.3571, 4.3857, 4.3857, 4.3429, 4.3714, 4.4572, 2.7143 &
|
||||
, 2.9143, 3.9714, 3.6000, 3.3572, 3.3286, 3.2714, 3.1571 &
|
||||
, 3.1714, 3.2143, 4.2571, 4.0429, 3.8714, 3.7429, 3.8286 &
|
||||
, 3.7143, 3.6714, 3.6286, 4.7714, 4.4572, 4.1572, 4.0000 &
|
||||
, 3.9857, 3.8286, 3.7857, 3.7429, 3.6857, 3.6714, 3.7000 &
|
||||
]
|
||||
r0ab(5181:5250) = [ &
|
||||
3.8143, 3.8571, 3.8143, 3.9000, 3.8286, 3.8857, 3.9286 &
|
||||
, 4.9571, 4.6428, 4.3571, 4.2428, 4.1429, 4.0286, 3.9000 &
|
||||
, 3.8714, 3.8714, 3.8000, 3.9000, 4.0143, 4.0857, 4.0571 &
|
||||
, 4.0571, 4.0143, 4.1429, 4.1286, 5.2429, 4.7714, 4.5714 &
|
||||
, 4.3571, 4.5143, 4.5000, 4.4857, 4.4714, 4.4143, 4.4286 &
|
||||
, 4.4143, 4.4000, 4.3857, 4.3857, 4.3714, 4.4429, 4.3429 &
|
||||
, 4.2143, 4.1286, 4.0143, 3.9428, 3.9143, 3.8428, 3.8571 &
|
||||
, 3.8714, 4.1429, 4.1143, 4.1143, 4.2000, 4.1286, 4.2285 &
|
||||
, 4.2857, 5.1286, 4.8429, 4.6428, 4.5143, 4.4286, 4.4429 &
|
||||
, 4.4572, 4.4714, 4.3857, 4.3857, 4.4143, 4.4143, 4.3714 &
|
||||
]
|
||||
r0ab(5251:5320) = [ &
|
||||
4.4000, 4.4857, 4.5143, 2.5286, 2.7286, 3.7857, 3.4143 &
|
||||
, 3.1714, 3.1428, 3.0857, 2.9714, 2.9857, 3.0286, 4.0714 &
|
||||
, 3.8571, 3.6857, 3.5571, 3.6429, 3.5286, 3.4857, 3.4429 &
|
||||
, 4.5857, 4.2714, 3.9714, 3.8143, 3.8000, 3.6429, 3.6000 &
|
||||
, 3.5571, 3.5000, 3.4857, 3.5143, 3.6286, 3.6714, 3.6286 &
|
||||
, 3.7143, 3.6429, 3.7000, 3.7429, 4.7714, 4.4572, 4.1715 &
|
||||
, 4.0571, 3.9571, 3.8428, 3.7143, 3.6857, 3.6857, 3.6143 &
|
||||
, 3.7143, 3.8286, 3.9000, 3.8714, 3.8714, 3.8286, 3.9571 &
|
||||
, 3.9428, 5.0571, 4.5857, 4.3857, 4.1715, 4.3286, 4.3143 &
|
||||
, 4.3000, 4.2857, 4.2285, 4.2428, 4.2285, 4.2143, 4.2000 &
|
||||
]
|
||||
r0ab(5321:5356) = [ &
|
||||
4.2000, 4.1857, 4.2571, 4.1572, 4.0286, 3.9428, 3.8286 &
|
||||
, 3.7572, 3.7286, 3.6571, 3.6714, 3.6857, 3.9571, 3.9286 &
|
||||
, 3.9286, 4.0143, 3.9428, 4.0429, 4.1000, 4.9428, 4.6571 &
|
||||
, 4.4572, 4.3286, 4.2428, 4.2571, 4.2714, 4.2857, 4.2000 &
|
||||
, 4.2000, 4.2285, 4.2285, 4.1857, 4.2143, 4.3000, 4.3286 &
|
||||
, 4.1429 &
|
||||
]
|
||||
|
||||
k = 0
|
||||
|
|
@ -851,36 +1005,46 @@ CONTAINS
|
|||
|
||||
! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197)
|
||||
! values for metals decreased by 10 %
|
||||
rcov(1:94) = [ &
|
||||
0.32, 0.46, 1.20, 0.94, 0.77, 0.75, 0.71, 0.63, 0.64, 0.67 &
|
||||
, 1.40, 1.25, 1.13, 1.04, 1.10, 1.02, 0.99, 0.96, 1.76, 1.54 &
|
||||
, 1.33, 1.22, 1.21, 1.10, 1.07, 1.04, 1.00, 0.99, 1.01, 1.09 &
|
||||
, 1.12, 1.09, 1.15, 1.10, 1.14, 1.17, 1.89, 1.67, 1.47, 1.39 &
|
||||
, 1.32, 1.24, 1.15, 1.13, 1.13, 1.08, 1.15, 1.23, 1.28, 1.26 &
|
||||
, 1.26, 1.23, 1.32, 1.31, 2.09, 1.76, 1.62, 1.47, 1.58, 1.57 &
|
||||
, 1.56, 1.55, 1.51, 1.52, 1.51, 1.50, 1.49, 1.49, 1.48, 1.53 &
|
||||
, 1.46, 1.37, 1.31, 1.23, 1.18, 1.16, 1.11, 1.12, 1.13, 1.32 &
|
||||
, 1.30, 1.30, 1.36, 1.31, 1.38, 1.42, 2.01, 1.81, 1.67, 1.58 &
|
||||
, 1.52, 1.53, 1.54, 1.55 &
|
||||
rcov(1:70) = [ &
|
||||
0.32, 0.46, 1.20, 0.94, 0.77, 0.75, 0.71 &
|
||||
, 0.63, 0.64, 0.67, 1.40, 1.25, 1.13, 1.04 &
|
||||
, 1.10, 1.02, 0.99, 0.96, 1.76, 1.54, 1.33 &
|
||||
, 1.22, 1.21, 1.10, 1.07, 1.04, 1.00, 0.99 &
|
||||
, 1.01, 1.09, 1.12, 1.09, 1.15, 1.10, 1.14 &
|
||||
, 1.17, 1.89, 1.67, 1.47, 1.39, 1.32, 1.24 &
|
||||
, 1.15, 1.13, 1.13, 1.08, 1.15, 1.23, 1.28 &
|
||||
, 1.26, 1.26, 1.23, 1.32, 1.31, 2.09, 1.76 &
|
||||
, 1.62, 1.47, 1.58, 1.57, 1.56, 1.55, 1.51 &
|
||||
, 1.52, 1.51, 1.50, 1.49, 1.49, 1.48, 1.53 &
|
||||
]
|
||||
rcov(71:103) = [ &
|
||||
1.46, 1.37, 1.31, 1.23, 1.18, 1.16, 1.11 &
|
||||
, 1.12, 1.13, 1.32, 1.30, 1.30, 1.36, 1.31 &
|
||||
, 1.38, 1.42, 2.01, 1.81, 1.67, 1.58, 1.52 &
|
||||
, 1.53, 1.54, 1.55, 1.49, 1.49, 1.51, 1.51 &
|
||||
, 1.48, 1.50, 1.56, 1.58, 1.45 &
|
||||
]
|
||||
|
||||
! PBE0/def2-QZVP atomic values
|
||||
r2r4(1:94) = [ &
|
||||
8.0589, 3.4698, 29.0974, 14.8517, 11.8799, 7.8715, 5.5588, &
|
||||
4.7566, 3.8025, 3.1036, 26.1552, 17.2304, 17.7210, 12.7442, &
|
||||
9.5361, 8.1652, 6.7463, 5.6004, 29.2012, 22.3934, 19.0598, &
|
||||
16.8590, 15.4023, 12.5589, 13.4788, 12.2309, 11.2809, 10.5569, &
|
||||
10.1428, 9.4907, 13.4606, 10.8544, 8.9386, 8.1350, 7.1251, &
|
||||
6.1971, 30.0162, 24.4103, 20.3537, 17.4780, 13.5528, 11.8451, &
|
||||
11.0355, 10.1997, 9.5414, 9.0061, 8.6417, 8.9975, 14.0834, &
|
||||
11.8333, 10.0179, 9.3844, 8.4110, 7.5152, 32.7622, 27.5708, &
|
||||
23.1671, 21.6003, 20.9615, 20.4562, 20.1010, 19.7475, 19.4828, &
|
||||
15.6013, 19.2362, 17.4717, 17.8321, 17.4237, 17.1954, 17.1631, &
|
||||
14.5716, 15.8758, 13.8989, 12.4834, 11.4421, 10.2671, 8.3549, &
|
||||
7.8496, 7.3278, 7.4820, 13.5124, 11.6554, 10.0959, 9.7340, &
|
||||
8.8584, 8.0125, 29.8135, 26.3157, 19.1885, 15.8542, 16.1305, &
|
||||
15.6161, 15.1226, 16.1576 &
|
||||
r2r4(1:70) = [ &
|
||||
8.0589, 3.4698, 29.0974, 14.8517, 11.8799, 7.8715, 5.5588 &
|
||||
, 4.7566, 3.8025, 3.1036, 26.1552, 17.2304, 17.7210, 12.7442 &
|
||||
, 9.5361, 8.1652, 6.7463, 5.6004, 29.2012, 22.3934, 19.0598 &
|
||||
, 16.8590, 15.4023, 12.5589, 13.4788, 12.2309, 11.2809, 10.5569 &
|
||||
, 10.1428, 9.4907, 13.4606, 10.8544, 8.9386, 8.1350, 7.1251 &
|
||||
, 6.1971, 30.0162, 24.4103, 20.3537, 17.4780, 13.5528, 11.8451 &
|
||||
, 11.0355, 10.1997, 9.5414, 9.0061, 8.6417, 8.9975, 14.0834 &
|
||||
, 11.8333, 10.0179, 9.3844, 8.4110, 7.5152, 32.7622, 27.5708 &
|
||||
, 23.1671, 21.6003, 20.9615, 20.4562, 20.1010, 19.7475, 19.4828 &
|
||||
, 15.6013, 19.2362, 17.4717, 17.8321, 17.4237, 17.1954, 17.1631 &
|
||||
]
|
||||
r2r4(71:103) = [ &
|
||||
14.5716, 15.8758, 13.8989, 12.4834, 11.4421, 10.2671, 8.3549 &
|
||||
, 7.8496, 7.3278, 7.4820, 13.5124, 11.6554, 10.0959, 9.7340 &
|
||||
, 8.8584, 8.0125, 29.8135, 26.3157, 19.1885, 15.8542, 16.1305 &
|
||||
, 15.6161, 15.1226, 16.1576, 14.6510, 14.7178, 13.9108, 13.5623 &
|
||||
, 13.2326, 12.9189, 12.6133, 12.3142, 14.8326 &
|
||||
]
|
||||
|
||||
END SUBROUTINE setr0ab
|
||||
|
||||
|
|
@ -894,18 +1058,25 @@ CONTAINS
|
|||
|
||||
! covalent radii (taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197)
|
||||
! values for metals decreased by 10 %
|
||||
rcov(1:94) = [ &
|
||||
0.32, 0.46, 1.20, 0.94, 0.77, 0.75, 0.71, 0.63, 0.64, 0.67 &
|
||||
, 1.40, 1.25, 1.13, 1.04, 1.10, 1.02, 0.99, 0.96, 1.76, 1.54 &
|
||||
, 1.33, 1.22, 1.21, 1.10, 1.07, 1.04, 1.00, 0.99, 1.01, 1.09 &
|
||||
, 1.12, 1.09, 1.15, 1.10, 1.14, 1.17, 1.89, 1.67, 1.47, 1.39 &
|
||||
, 1.32, 1.24, 1.15, 1.13, 1.13, 1.08, 1.15, 1.23, 1.28, 1.26 &
|
||||
, 1.26, 1.23, 1.32, 1.31, 2.09, 1.76, 1.62, 1.47, 1.58, 1.57 &
|
||||
, 1.56, 1.55, 1.51, 1.52, 1.51, 1.50, 1.49, 1.49, 1.48, 1.53 &
|
||||
, 1.46, 1.37, 1.31, 1.23, 1.18, 1.16, 1.11, 1.12, 1.13, 1.32 &
|
||||
, 1.30, 1.30, 1.36, 1.31, 1.38, 1.42, 2.01, 1.81, 1.67, 1.58 &
|
||||
, 1.52, 1.53, 1.54, 1.55 &
|
||||
rcov(1:70) = [ &
|
||||
0.32, 0.46, 1.20, 0.94, 0.77, 0.75, 0.71 &
|
||||
, 0.63, 0.64, 0.67, 1.40, 1.25, 1.13, 1.04 &
|
||||
, 1.10, 1.02, 0.99, 0.96, 1.76, 1.54, 1.33 &
|
||||
, 1.22, 1.21, 1.10, 1.07, 1.04, 1.00, 0.99 &
|
||||
, 1.01, 1.09, 1.12, 1.09, 1.15, 1.10, 1.14 &
|
||||
, 1.17, 1.89, 1.67, 1.47, 1.39, 1.32, 1.24 &
|
||||
, 1.15, 1.13, 1.13, 1.08, 1.15, 1.23, 1.28 &
|
||||
, 1.26, 1.26, 1.23, 1.32, 1.31, 2.09, 1.76 &
|
||||
, 1.62, 1.47, 1.58, 1.57, 1.56, 1.55, 1.51 &
|
||||
, 1.52, 1.51, 1.50, 1.49, 1.49, 1.48, 1.53 &
|
||||
]
|
||||
rcov(71:103) = [ &
|
||||
1.46, 1.37, 1.31, 1.23, 1.18, 1.16, 1.11 &
|
||||
, 1.12, 1.13, 1.32, 1.30, 1.30, 1.36, 1.31 &
|
||||
, 1.38, 1.42, 2.01, 1.81, 1.67, 1.58, 1.52 &
|
||||
, 1.53, 1.54, 1.55, 1.49, 1.49, 1.51, 1.51 &
|
||||
, 1.48, 1.50, 1.56, 1.58, 1.45 &
|
||||
]
|
||||
|
||||
END SUBROUTINE setrcov
|
||||
|
||||
|
|
|
|||
|
|
@ -869,7 +869,7 @@ CONTAINS
|
|||
TYPE(mp_para_env_type), POINTER :: para_env
|
||||
|
||||
INTEGER :: funit, iadr, iat, jadr, jat, kk, nl, &
|
||||
nlines, nn
|
||||
nlines, nn, ref_stride
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: pars
|
||||
|
||||
IF (para_env%is_source()) THEN
|
||||
|
|
@ -889,11 +889,12 @@ CONTAINS
|
|||
! Store C6AB coefficients in an array
|
||||
c6ab = -1._dp
|
||||
maxci = 0
|
||||
ref_stride = get_ref_stride(pars, nlines)
|
||||
kk = 1
|
||||
DO nn = 1, nlines
|
||||
iat = NINT(pars(kk + 1))
|
||||
jat = NINT(pars(kk + 2))
|
||||
CALL limit(iat, jat, iadr, jadr)
|
||||
CALL limit(iat, jat, iadr, jadr, ref_stride)
|
||||
maxci(iat) = MAX(maxci(iat), iadr)
|
||||
maxci(jat) = MAX(maxci(jat), jadr)
|
||||
c6ab(iat, jat, iadr, jadr, 1) = pars(kk)
|
||||
|
|
@ -911,28 +912,50 @@ CONTAINS
|
|||
END SUBROUTINE dftd3_c6_param
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param iat ...
|
||||
!> \param jat ...
|
||||
!> \param iadr ...
|
||||
!> \param jadr ...
|
||||
!> \brief Detects the reference-state encoding used in the DFT-D3 C6AB table.
|
||||
!> \param pars DFT-D3 C6AB parameter table.
|
||||
!> \param nlines Number of C6AB parameter lines.
|
||||
!> \return Reference-state stride.
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE limit(iat, jat, iadr, jadr)
|
||||
INTEGER :: iat, jat, iadr, jadr
|
||||
FUNCTION get_ref_stride(pars, nlines) RESULT(ref_stride)
|
||||
REAL(KIND=dp), DIMENSION(:), INTENT(IN) :: pars
|
||||
INTEGER, INTENT(IN) :: nlines
|
||||
INTEGER :: ref_stride
|
||||
|
||||
INTEGER :: i
|
||||
INTEGER :: kk, nn
|
||||
|
||||
ref_stride = 100
|
||||
kk = 1
|
||||
DO nn = 1, nlines
|
||||
IF (NINT(pars(kk + 1)) > 1000 .OR. NINT(pars(kk + 2)) > 1000) THEN
|
||||
ref_stride = 1000
|
||||
EXIT
|
||||
END IF
|
||||
kk = (nn*5) + 1
|
||||
END DO
|
||||
|
||||
END FUNCTION get_ref_stride
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Decodes element numbers and reference-state indices.
|
||||
!> \param iat Encoded first element number.
|
||||
!> \param jat Encoded second element number.
|
||||
!> \param iadr First reference-state index.
|
||||
!> \param jadr Second reference-state index.
|
||||
!> \param ref_stride Reference-state stride.
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE limit(iat, jat, iadr, jadr, ref_stride)
|
||||
INTEGER :: iat, jat, iadr, jadr, ref_stride
|
||||
|
||||
iadr = 1
|
||||
jadr = 1
|
||||
i = 100
|
||||
DO WHILE (iat > 100)
|
||||
iat = iat - 100
|
||||
DO WHILE (iat > ref_stride)
|
||||
iat = iat - ref_stride
|
||||
iadr = iadr + 1
|
||||
END DO
|
||||
|
||||
i = 100
|
||||
DO WHILE (jat > 100)
|
||||
jat = jat - 100
|
||||
DO WHILE (jat > ref_stride)
|
||||
jat = jat - ref_stride
|
||||
jadr = jadr + 1
|
||||
END DO
|
||||
END SUBROUTINE limit
|
||||
|
|
|
|||
|
|
@ -16,14 +16,9 @@ MODULE qs_dispersion_pairpot
|
|||
get_atomic_kind_set
|
||||
USE atprop_types, ONLY: atprop_array_init,&
|
||||
atprop_type
|
||||
USE bibliography, ONLY: Caldeweyher2017,&
|
||||
Caldeweyher2019,&
|
||||
Caldeweyher2020,&
|
||||
Goerigk2017,&
|
||||
cite_reference,&
|
||||
grimme2006,&
|
||||
grimme2010,&
|
||||
grimme2011
|
||||
USE bibliography, ONLY: &
|
||||
Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Goerigk2017, Wittmann2024, &
|
||||
cite_reference, grimme2006, grimme2010, grimme2011
|
||||
USE cell_types, ONLY: cell_type
|
||||
USE cp_log_handling, ONLY: cp_get_default_logger,&
|
||||
cp_logger_get_default_io_unit,&
|
||||
|
|
@ -204,8 +199,9 @@ CONTAINS
|
|||
CALL cite_reference(Grimme2010)
|
||||
CALL cite_reference(Grimme2011)
|
||||
CALL cite_reference(Goerigk2017)
|
||||
max_elem = 94
|
||||
maxc = 5
|
||||
CALL cite_reference(Wittmann2024)
|
||||
max_elem = 103
|
||||
maxc = 7
|
||||
dispersion_env%max_elem = max_elem
|
||||
dispersion_env%maxc = maxc
|
||||
ALLOCATE (dispersion_env%maxci(max_elem))
|
||||
|
|
@ -254,7 +250,7 @@ CONTAINS
|
|||
CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol, z=elem)
|
||||
ALLOCATE (disp)
|
||||
disp%type = dftd3_pp
|
||||
IF (elem <= 94) THEN
|
||||
IF (elem <= max_elem) THEN
|
||||
disp%defined = .TRUE.
|
||||
ELSE
|
||||
disp%defined = .FALSE.
|
||||
|
|
@ -328,8 +324,8 @@ CONTAINS
|
|||
CALL set_qs_kind(qs_kind_set(ikind), dispersion=disp)
|
||||
END DO
|
||||
! maybe needed in cnumber calculations
|
||||
max_elem = 94
|
||||
maxc = 5
|
||||
max_elem = 103
|
||||
maxc = 7
|
||||
dispersion_env%max_elem = max_elem
|
||||
dispersion_env%maxc = maxc
|
||||
ALLOCATE (dispersion_env%maxci(max_elem))
|
||||
|
|
|
|||
|
|
@ -6,6 +6,7 @@
|
|||
#
|
||||
"dftd3_t9.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00115772641844}]
|
||||
"dftd3_t10.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00117296325816}]
|
||||
"dftd3_actinides.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00263034943877}]
|
||||
"dftd3_t11.inp" = [{matcher="M007", tol=2e-12, ref=-84.2986400085}]
|
||||
"dftd3_t12.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00117296325816}]
|
||||
"dftd3_t13.inp" = [{matcher="M033", tol=1.0E-14, ref=-0.00045037056834}]
|
||||
|
|
|
|||
54
tests/QS/regtest-dft-vdw-corr-2/dftd3_actinides.inp
Normal file
54
tests/QS/regtest-dft-vdw-corr-2/dftd3_actinides.inp
Normal file
|
|
@ -0,0 +1,54 @@
|
|||
&GLOBAL
|
||||
PRINT_LEVEL LOW
|
||||
PROJECT dftd3_actinides
|
||||
RUN_TYPE ENERGY
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT_AcPP1
|
||||
POTENTIAL_FILE_NAME GTH_POTENTIALS
|
||||
&MGRID
|
||||
CUTOFF 200
|
||||
NGRIDS 4
|
||||
&END MGRID
|
||||
&QS
|
||||
METHOD GPW
|
||||
&END QS
|
||||
&SCF
|
||||
EPS_SCF 1.0e-0
|
||||
IGNORE_CONVERGENCE_FAILURE
|
||||
MAX_SCF 1
|
||||
SCF_GUESS ATOMIC
|
||||
&END SCF
|
||||
&XC
|
||||
&VDW_POTENTIAL
|
||||
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
|
||||
&PAIR_POTENTIAL
|
||||
PARAMETER_FILE_NAME dftd3.dat
|
||||
REFERENCE_FUNCTIONAL PBE
|
||||
R_CUTOFF 8.0
|
||||
TYPE DFTD3
|
||||
&PRINT_DFTD
|
||||
&END PRINT_DFTD
|
||||
&END PAIR_POTENTIAL
|
||||
&END VDW_POTENTIAL
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 12.0 12.0 12.0
|
||||
&END CELL
|
||||
&COORD
|
||||
Lr 0.0 0.0 0.0
|
||||
Lr 4.0 0.0 0.0
|
||||
&END COORD
|
||||
&KIND Lr
|
||||
BASIS_SET DZVP-MOLOPT-GTH-q25
|
||||
POTENTIAL GTH-PBE-q25
|
||||
&END KIND
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
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